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IBS-ZINC06628410

 MMsINC code: MMs01958820
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1ccccc1-c1c(n[nH]c1C)-c1ccc(OCc2cc(ccc2C)C)cc1O
InChI:   InChI=1/C26H26N2O3/c1-16-9-10-17(2)19(13-16)15-31-20-11-12-21(23(29)14-20)26-25(18(3)27-28-26)22-7-5-6-8-24(22)30-4/h5-14,29H,15H2,1-4H3,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -7.41042  SlogP: 6.22856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672406  Sterimol/B1: 3.7993  Sterimol/B2: 4.86479  Sterimol/B3: 4.93638
  Sterimol/B4: 7.78985  Sterimol/L: 18.6174 
 
 Surface and Volume Properties
  Accessible surface: 716.875  Positive charged surface: 473.494  Negative charged surface: 243.382  Volume: 412
  Hydrophobic surface: 612.588  Hydrophilic surface: 104.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.